Information card for entry 4303489

Structure parameters

• Formula: C52 H42 Fe2 N2 O4
• Calculated formula: C52 H42 Fe2 N2 O4
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1cc2c3c(ccc4c3c1c1ccc3c9c(cc(c4c19)[c]14[cH]9[Fe]%10%11%12%13%14%151([cH]9[cH]%10[cH]4%11)[cH]1[cH]%12[cH]%13[cH]%14[cH]%151)C(=O)N(C3=O)CCCC)C(=O)N(C2=O)CCCC)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Building Multistate Redox-Active Architectures Using Metal-Complex Functionalized Perylene Bis-imides
• Authors of publication: Gudrun Goretzki; E. Stephen Davies; Stephen P. Argent; John E. Warren; Alexander J. Blake; Neil R. Champness
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10264 - 10274
• a: 30.9591 ± 0.0009 Å
• b: 15.4042 ± 0.0003 Å
• c: 21.1507 ± 0.0006 Å
• α: 90°
• β: 117.241 ± 0.002°
• γ: 90°
• Cell volume: 8968 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.259
• Weighted residual factors for all reflections included in the refinement: 0.269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No